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ASINEX-ZINC04386580

 MMsINC code: MMs00331230
Type: Neutral
Formula: C13H10ClN5OS
SMILES:   Clc1cc2nc(SCC(=O)Nc3ncccn3)[nH]c2cc1
InChI:   InChI=1/C13H10ClN5OS/c14-8-2-3-9-10(6-8)18-13(17-9)21-7-11(20)19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)(H,15,16,19,20)

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Potential Energy
Epot(MMFF94)=19.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.776 g/mol  logS: -5.66304  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00219741  Sterimol/B1: 2.37288  Sterimol/B2: 2.37723  Sterimol/B3: 3.92804
  Sterimol/B4: 4.81168  Sterimol/L: 18.4965 
 
 Surface and Volume Properties
  Accessible surface: 542.475  Positive charged surface: 311.437  Negative charged surface: 231.038  Volume: 270.125
  Hydrophobic surface: 373.225  Hydrophilic surface: 169.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.